[(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine

• ChemBase编号: 747799
• 分子式: C16H18ClN5O
• 平均质量: 331.80002
• 单一同位素质量: 331.1199879
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)CN(Cc1nc(no1)C1CC1)C
• Canonical SMILES: CN(Cc1nn(c2c1c(Cl)ccc2)C)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C16H18ClN5O/c1-21(9-14-18-16(20-23-14)10-6-7-10)8-12-15-11(17)4-3-5-13(15)22(2)19-12/h3-5,10H,6-9H2,1-2H3
• InChIKey: SAYQLIGVRRBUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-chloro-1-methyl-1H-indazol-3-yl)methyl][(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• IUPAC传统名: [(4-chloro-1-methylindazol-3-yl)methyl][(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine
• 别名: 1-(4-chloro-1-methyl-1H-indazol-3-yl)-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.763571
• LogD (pH = 7.4): 3.0022874
• Log P: 3.006364
• 摩尔折射率: 100.6937 cm^3
• 极化性: 34.752056 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.43
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5